iterations/neb0_image05_iter30_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 05:30:52
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.64 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.593 0.618- 39 1.61 99 1.63 51 1.64 94 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 51 1.62 57 1.62 55 1.62 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.656 0.652- 92 1.61 97 1.64 82 1.66 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.221 0.651- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.569 0.516 0.706- 95 1.65 92 1.66 100 1.70 94 1.78
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.439 0.596- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.379 0.688 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.923 0.539 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.101 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.665 0.582 0.655- 24 1.61 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.420 0.596 0.678- 10 1.65 31 1.78
95 0.553 0.351 0.693- 30 1.61 31 1.65
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.173 0.646 0.628- 114 0.98 10 1.63
100 0.672 0.498 0.764- 115 0.97 31 1.70
101 0.443 0.619 0.773- 116 0.99 117 1.04
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.98
115 0.767 0.528 0.766- 100 0.97
116 0.500 0.617 0.807- 101 0.99
117 0.407 0.646 0.732- 101 1.04
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.303197960 0.088225600 0.608887600
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.344287250 0.348818450 0.537312580
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.329802120 0.592821380 0.618104120
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343435400 0.838736120 0.539063030
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.812449830 0.122018850 0.616956180
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836113780 0.353190280 0.535991020
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813511950 0.655845350 0.651509900
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838967910 0.855652720 0.544898570
0.965014310 0.387595790 0.650732770
0.541680150 0.220923770 0.650970090
0.569057930 0.515860970 0.706493980
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302331500 0.187669390 0.552272880
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357901290 0.438860570 0.595811950
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196085700 0.406575540 0.513952200
0.264636230 0.071637870 0.356300840
0.150604530 0.071827540 0.637196870
0.011309780 0.146078830 0.336132900
0.896103410 0.230867400 0.658359390
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.378555180 0.687977500 0.564188870
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374709880 0.943782970 0.591325260
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184627380 0.864590000 0.519609330
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922821310 0.539200840 0.678978910
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784056500 0.200523220 0.555982790
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920165100 0.428910540 0.585932190
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703652800 0.436252580 0.514505500
0.756106810 0.098888730 0.359836870
0.665975750 0.101011440 0.651405760
0.505562790 0.187344010 0.337930610
0.394417460 0.148513230 0.662383090
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834096510 0.717810530 0.586003670
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886261630 0.978572300 0.593613670
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691028960 0.907230450 0.519268050
0.773522520 0.623413830 0.359786520
0.665299960 0.582293720 0.655181710
0.517488120 0.682834440 0.334225970
0.420384360 0.596493340 0.677724620
0.553228230 0.350579120 0.693469070
0.541515920 0.268911160 0.583425170
0.829097610 0.778691430 0.698641710
0.121280550 0.365876220 0.673018060
0.172746340 0.645878070 0.627968310
0.671734340 0.497906540 0.764427100
0.442514850 0.619430750 0.772625940
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.614597780 0.227712580 0.560144270
0.080805020 0.014457980 0.618969720
0.768657130 0.857297020 0.694929290
0.148631450 0.269130530 0.674563780
0.118202220 0.613872720 0.660219720
0.767078640 0.528039850 0.765504350
0.500121160 0.616880890 0.807337650
0.406772180 0.646358370 0.732419790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30319796 0.08822560 0.60888760
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34428725 0.34881845 0.53731258
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32980212 0.59282138 0.61810412
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34343540 0.83873612 0.53906303
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81244983 0.12201885 0.61695618
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83611378 0.35319028 0.53599102
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81351195 0.65584535 0.65150990
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83896791 0.85565272 0.54489857
0.96501431 0.38759579 0.65073277
0.54168015 0.22092377 0.65097009
0.56905793 0.51586097 0.70649398
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30233150 0.18766939 0.55227288
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35790129 0.43886057 0.59581195
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19608570 0.40657554 0.51395220
0.26463623 0.07163787 0.35630084
0.15060453 0.07182754 0.63719687
0.01130978 0.14607883 0.33613290
0.89610341 0.23086740 0.65835939
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37855518 0.68797750 0.56418887
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37470988 0.94378297 0.59132526
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18462738 0.86459000 0.51960933
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92282131 0.53920084 0.67897891
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78405650 0.20052322 0.55598279
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92016510 0.42891054 0.58593219
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70365280 0.43625258 0.51450550
0.75610681 0.09888873 0.35983687
0.66597575 0.10101144 0.65140576
0.50556279 0.18734401 0.33793061
0.39441746 0.14851323 0.66238309
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83409651 0.71781053 0.58600367
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88626163 0.97857230 0.59361367
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69102896 0.90723045 0.51926805
0.77352252 0.62341383 0.35978652
0.66529996 0.58229372 0.65518171
0.51748812 0.68283444 0.33422597
0.42038436 0.59649334 0.67772462
0.55322823 0.35057912 0.69346907
0.54151592 0.26891116 0.58342517
0.82909761 0.77869143 0.69864171
0.12128055 0.36587622 0.67301806
0.17274634 0.64587807 0.62796831
0.67173434 0.49790654 0.76442710
0.44251485 0.61943075 0.77262594
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61459778 0.22771258 0.56014427
0.08080502 0.01445798 0.61896972
0.76865713 0.85729702 0.69492929
0.14863145 0.26913053 0.67456378
0.11820222 0.61387272 0.66021972
0.76707864 0.52803985 0.76550435
0.50012116 0.61688089 0.80733765
0.40677218 0.64635837 0.73241979
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95445795 0.85969848 14.26482385
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35484514 3.39899860 12.58798718
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.21369739 5.77664123 14.48074553
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34654444 8.17291315 12.62899617
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91677113 1.18899072 14.45385196
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14736023 3.44159911 12.55702610
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92712076 6.39076696 15.26336545
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17517178 8.33775391 12.76570933
9.40340824 3.77685741 15.24515910
5.27830472 2.15275191 15.25071896
5.54508257 5.02671437 16.55151489
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94601488 1.82871059 12.93847231
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48750470 4.27639783 13.95849170
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91072181 3.96180217 12.04070768
2.57870011 0.69806233 8.34730206
1.46753873 0.69991053 14.92804437
0.11020612 1.42343886 7.87481402
8.73191838 2.24964582 15.42383311
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.68876281 6.70387291 13.21763631
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65129298 9.19652327 13.85337897
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79906827 8.42484163 12.17324111
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99226615 5.25414553 15.90690063
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.64009743 1.95396242 13.02538689
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96638319 4.17944155 13.72703185
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85661805 4.25098474 12.05367021
7.36774671 0.96360343 8.43014304
6.48948082 0.98428780 15.26092570
4.92636561 1.82553998 7.91693019
3.84332994 1.44716044 15.51809907
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12770330 6.99457550 13.72870646
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63601693 9.53552163 13.90699110
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73360732 8.84034382 12.16524571
7.53745096 6.07474385 8.42896346
6.48289571 5.67405634 15.34938744
5.04256984 6.65375729 7.83013907
4.09635973 5.81242198 15.87751553
5.39083291 3.41615513 16.24637146
5.27670441 2.62035639 13.66829819
8.07899242 7.58781848 16.36755442
1.18179649 3.56521497 15.76725174
1.68329562 6.29364260 14.71184062
6.54559436 4.85176066 17.90875348
4.31200630 6.03593145 18.10083328
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.98883744 2.21890425 13.12288071
0.78738997 0.14088318 14.50102453
7.49004105 8.35377650 16.28058103
1.44831241 2.62249401 15.80346438
1.15180026 5.98177222 15.46741633
7.47465973 5.14538927 17.93399095
4.87334062 6.01108479 18.91404812
3.96371829 6.29832279 17.15889647
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237287E+04 (-0.2385952E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -76219.42815299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09648517
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00738361
eigenvalues EBANDS = -1924.38654360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.28692891 eV
energy without entropy = 4237.27954530 energy(sigma->0) = 4237.28446771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4662009E+04 (-0.4566506E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -76219.42815299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09648517
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01046413
eigenvalues EBANDS = -6586.39848979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.72193676 eV
energy without entropy = -424.73240089 energy(sigma->0) = -424.72542480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5164697E+03 (-0.5141707E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -76219.42815299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09648517
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01332435
eigenvalues EBANDS = -7102.87107099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.19165775 eV
energy without entropy = -941.20498210 energy(sigma->0) = -941.19609920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242561E+02 (-0.1237816E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -76219.42815299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09648517
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01337697
eigenvalues EBANDS = -7115.29673487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.61726900 eV
energy without entropy = -953.63064597 energy(sigma->0) = -953.62172799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4089028E+00 (-0.4083371E+00)
number of electron 560.0000029 magnetization
augmentation part 51.9189519 magnetization
Broyden mixing:
rms(total) = 0.81076E+01 rms(broyden)= 0.81020E+01
rms(prec ) = 0.84200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -76219.42815299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09648517
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01332714
eigenvalues EBANDS = -7115.70558788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.02617185 eV
energy without entropy = -954.03949899 energy(sigma->0) = -954.03061423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081227E+03 (-0.4705177E+02)
number of electron 560.0000030 magnetization
augmentation part 42.2701290 magnetization
Broyden mixing:
rms(total) = 0.37492E+01 rms(broyden)= 0.37469E+01
rms(prec ) = 0.37820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -77533.40154800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.89036624
PAW double counting = 45800.80838644 -45404.19978006
entropy T*S EENTRO = 0.01161432
eigenvalues EBANDS = -5753.66749896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90344872 eV
energy without entropy = -845.91506304 energy(sigma->0) = -845.90732016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4349986E+00 (-0.1453277E+01)
number of electron 560.0000030 magnetization
augmentation part 41.5841476 magnetization
Broyden mixing:
rms(total) = 0.14549E+01 rms(broyden)= 0.14547E+01
rms(prec ) = 0.14833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.2745 1.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -77748.64399105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.89395672
PAW double counting = 65286.33069747 -64889.41643869
entropy T*S EENTRO = 0.01160856
eigenvalues EBANDS = -5549.29929443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46845010 eV
energy without entropy = -845.48005867 energy(sigma->0) = -845.47231962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3417956E+00 (-0.9638870E-01)
number of electron 560.0000029 magnetization
augmentation part 41.7986004 magnetization
Broyden mixing:
rms(total) = 0.59647E+00 rms(broyden)= 0.59645E+00
rms(prec ) = 0.61436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
1.0859 1.0859 2.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -77853.23340271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.77600198
PAW double counting = 75145.94463156 -74749.08830303
entropy T*S EENTRO = 0.01192286
eigenvalues EBANDS = -5448.19251651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12665455 eV
energy without entropy = -845.13857741 energy(sigma->0) = -845.13062884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6525868E-01 (-0.4270413E-01)
number of electron 560.0000030 magnetization
augmentation part 41.7220636 magnetization
Broyden mixing:
rms(total) = 0.85867E-01 rms(broyden)= 0.85821E-01
rms(prec ) = 0.98512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
2.5174 1.0348 1.0348 1.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -77988.74159134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.69636056
PAW double counting = 82982.94726795 -82586.67626897
entropy T*S EENTRO = 0.01270773
eigenvalues EBANDS = -5317.95488311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06139587 eV
energy without entropy = -845.07410360 energy(sigma->0) = -845.06563178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3698256E-02 (-0.6761108E-02)
number of electron 560.0000030 magnetization
augmentation part 41.6831924 magnetization
Broyden mixing:
rms(total) = 0.57584E-01 rms(broyden)= 0.57555E-01
rms(prec ) = 0.68344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
2.5557 1.6503 1.0231 1.0231 0.6904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78015.63804961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21849419
PAW double counting = 82532.64165784 -82136.33071998
entropy T*S EENTRO = 0.01353030
eigenvalues EBANDS = -5291.61762166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05769762 eV
energy without entropy = -845.07122792 energy(sigma->0) = -845.06220772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6189105E-02 (-0.6979390E-03)
number of electron 560.0000030 magnetization
augmentation part 41.6954330 magnetization
Broyden mixing:
rms(total) = 0.32025E-01 rms(broyden)= 0.32019E-01
rms(prec ) = 0.43941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.5010 2.2560 1.0258 1.0258 1.0167 1.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78030.77214144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35679659
PAW double counting = 82325.84490544 -81929.45010999
entropy T*S EENTRO = 0.01491492
eigenvalues EBANDS = -5276.70088534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05150851 eV
energy without entropy = -845.06642344 energy(sigma->0) = -845.05648015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.7347954E-02 (-0.7393057E-03)
number of electron 560.0000030 magnetization
augmentation part 41.6962034 magnetization
Broyden mixing:
rms(total) = 0.19876E-01 rms(broyden)= 0.19779E-01
rms(prec ) = 0.31045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
2.5350 2.3887 1.0554 1.0554 0.9865 0.9865 0.5247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78053.79525985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51473418
PAW double counting = 82007.90864787 -81611.44509002
entropy T*S EENTRO = 0.02122142
eigenvalues EBANDS = -5253.90342547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04416056 eV
energy without entropy = -845.06538198 energy(sigma->0) = -845.05123437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3638966E-02 (-0.6915517E-03)
number of electron 560.0000030 magnetization
augmentation part 41.7003050 magnetization
Broyden mixing:
rms(total) = 0.28925E-01 rms(broyden)= 0.28806E-01
rms(prec ) = 0.38991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
2.6127 2.4040 1.1297 1.1297 0.9828 0.8691 0.8691 0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78062.72016684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55120955
PAW double counting = 81980.21317159 -81583.72920521
entropy T*S EENTRO = 0.02816255
eigenvalues EBANDS = -5245.03870454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04052159 eV
energy without entropy = -845.06868414 energy(sigma->0) = -845.04990911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.2349296E-02 (-0.2687628E-03)
number of electron 560.0000030 magnetization
augmentation part 41.7014505 magnetization
Broyden mixing:
rms(total) = 0.23844E-01 rms(broyden)= 0.23810E-01
rms(prec ) = 0.32165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
2.8863 2.5180 1.1193 1.1397 1.1397 0.9769 0.9769 0.8137 0.5847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78062.00596212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55586723
PAW double counting = 81961.32583351 -81564.83247099
entropy T*S EENTRO = 0.02225207
eigenvalues EBANDS = -5245.76340189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04287089 eV
energy without entropy = -845.06512296 energy(sigma->0) = -845.05028825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) :-0.1431123E-02 (-0.4959417E-03)
number of electron 560.0000030 magnetization
augmentation part 41.7008138 magnetization
Broyden mixing:
rms(total) = 0.20309E-01 rms(broyden)= 0.20186E-01
rms(prec ) = 0.25921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
2.9820 1.3333 2.5147 1.1493 1.1493 1.0053 1.0053 0.8993 0.7277 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78066.49839248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60182272
PAW double counting = 81917.75691883 -81521.24380966
entropy T*S EENTRO = 0.01540094
eigenvalues EBANDS = -5241.33125366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04430201 eV
energy without entropy = -845.05970295 energy(sigma->0) = -845.04943566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3234223E-02 (-0.4624468E-03)
number of electron 560.0000030 magnetization
augmentation part 41.6994475 magnetization
Broyden mixing:
rms(total) = 0.17667E-01 rms(broyden)= 0.17634E-01
rms(prec ) = 0.22437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
1.5717 3.1120 2.4551 2.1037 1.0772 1.0772 1.0337 1.0337 0.8553 0.8553
0.7149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78071.50282019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62887520
PAW double counting = 81978.60281438 -81582.08574970
entropy T*S EENTRO = 0.01258426
eigenvalues EBANDS = -5236.35825150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04753623 eV
energy without entropy = -845.06012049 energy(sigma->0) = -845.05173099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4884
total energy-change (2. order) :-0.1023323E-01 (-0.8861795E-03)
number of electron 560.0000030 magnetization
augmentation part 41.6977994 magnetization
Broyden mixing:
rms(total) = 0.34485E-01 rms(broyden)= 0.34479E-01
rms(prec ) = 0.38928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
1.5902 3.1027 2.4555 2.1072 1.0837 1.0837 1.0334 1.0334 0.8549 0.8549
0.7216 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78076.44927953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65143630
PAW double counting = 82086.90356888 -81690.38662902
entropy T*S EENTRO = 0.01160564
eigenvalues EBANDS = -5231.44348306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05776947 eV
energy without entropy = -845.06937510 energy(sigma->0) = -845.06163801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1369702E-02 (-0.7368339E-03)
number of electron 560.0000030 magnetization
augmentation part 41.6983684 magnetization
Broyden mixing:
rms(total) = 0.42567E-01 rms(broyden)= 0.42565E-01
rms(prec ) = 0.47183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
1.6067 3.1078 2.3711 2.2563 1.0930 1.0930 1.0408 1.0408 0.8570 0.8570
0.6652 0.3940 0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78076.15631849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65125075
PAW double counting = 82087.27446360 -81690.75753249
entropy T*S EENTRO = 0.01160295
eigenvalues EBANDS = -5231.73761681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05913917 eV
energy without entropy = -845.07074212 energy(sigma->0) = -845.06300682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4758
total energy-change (2. order) :-0.2628695E-02 (-0.6978415E-04)
number of electron 560.0000030 magnetization
augmentation part 41.6984331 magnetization
Broyden mixing:
rms(total) = 0.48192E-01 rms(broyden)= 0.48191E-01
rms(prec ) = 0.53092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
3.0992 1.5716 2.4564 2.1884 1.0782 1.0782 1.0332 1.0332 0.8770 0.8770
0.6474 0.6474 0.3141 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78076.55696779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65208428
PAW double counting = 82095.96790443 -81699.45307796
entropy T*S EENTRO = 0.01159902
eigenvalues EBANDS = -5231.33832114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06176786 eV
energy without entropy = -845.07336688 energy(sigma->0) = -845.06563420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.9998534E-03 (-0.4353039E-04)
number of electron 560.0000030 magnetization
augmentation part 41.6988866 magnetization
Broyden mixing:
rms(total) = 0.51685E-01 rms(broyden)= 0.51685E-01
rms(prec ) = 0.56697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
3.0978 1.5591 2.4548 2.1688 0.5897 1.0791 1.0791 1.0299 1.0299 0.8806
0.8806 0.6047 0.6047 0.2342 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78076.55523707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65082319
PAW double counting = 82097.74612965 -81701.23234566
entropy T*S EENTRO = 0.01159833
eigenvalues EBANDS = -5231.33874747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06276772 eV
energy without entropy = -845.07436605 energy(sigma->0) = -845.06663383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3939930E-03 (-0.8144233E-05)
number of electron 560.0000030 magnetization
augmentation part 41.6987432 magnetization
Broyden mixing:
rms(total) = 0.53265E-01 rms(broyden)= 0.53265E-01
rms(prec ) = 0.58297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
3.1724 1.6443 2.4766 1.5709 1.5709 1.9972 1.0832 1.0832 0.9944 0.9944
0.9166 0.9166 0.7010 0.6545 0.6545 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78076.65234278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65125126
PAW double counting = 82098.72435955 -81702.21148503
entropy T*S EENTRO = 0.01159814
eigenvalues EBANDS = -5231.24155415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06316171 eV
energy without entropy = -845.07475985 energy(sigma->0) = -845.06702776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.6505923E-02 (-0.5140553E-03)
number of electron 560.0000030 magnetization
augmentation part 41.7032181 magnetization
Broyden mixing:
rms(total) = 0.74274E-01 rms(broyden)= 0.74271E-01
rms(prec ) = 0.79745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.6405 2.6405 3.1631 1.6654 2.4601 2.0556 1.0881 1.0881 1.0319 1.0319
0.9198 0.8081 0.6520 0.6520 0.7004 0.5163 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78078.20153873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63509561
PAW double counting = 82095.93233157 -81699.43088467
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -5229.67127988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06966763 eV
energy without entropy = -845.08126479 energy(sigma->0) = -845.07353335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3894910E-01 (-0.6772525E-02)
number of electron 560.0000031 magnetization
augmentation part 41.7129849 magnetization
Broyden mixing:
rms(total) = 0.15897E+00 rms(broyden)= 0.15896E+00
rms(prec ) = 0.16719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
3.6155 2.7723 2.7723 1.6606 2.4034 2.4034 1.1083 1.1083 0.7705 0.7705
1.1202 1.0276 1.0276 0.7456 0.7456 0.8181 0.7103 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78085.45159792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60020035
PAW double counting = 82130.17907098 -81733.73704320
entropy T*S EENTRO = 0.01159681
eigenvalues EBANDS = -5222.36585507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.10861673 eV
energy without entropy = -845.12021354 energy(sigma->0) = -845.11248234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.7152047E-02 (-0.8635882E-03)
number of electron 560.0000031 magnetization
augmentation part 41.7095470 magnetization
Broyden mixing:
rms(total) = 0.15999E+00 rms(broyden)= 0.15999E+00
rms(prec ) = 0.16760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
3.9072 2.7624 2.7624 1.6558 2.4752 2.4752 1.1409 1.1409 0.8369 0.8369
1.0786 1.0786 0.8980 0.8980 0.7409 0.7409 0.6159 0.6159 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78090.35682916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61663212
PAW double counting = 82128.68106154 -81732.24261125
entropy T*S EENTRO = 0.01159697
eigenvalues EBANDS = -5217.46632621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.10146469 eV
energy without entropy = -845.11306166 energy(sigma->0) = -845.10533034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.9825878E-02 (-0.5927495E-03)
number of electron 560.0000031 magnetization
augmentation part 41.7063792 magnetization
Broyden mixing:
rms(total) = 0.14269E+00 rms(broyden)= 0.14269E+00
rms(prec ) = 0.14928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
4.2680 2.6270 2.6270 1.6526 2.5489 2.5489 1.0371 1.0371 1.1253 1.1253
1.0746 1.0746 0.8834 0.8834 0.7028 0.7028 0.7378 0.7378 0.6421 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78092.29038518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62683833
PAW double counting = 82124.69322312 -81728.24849697
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -5215.53942714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09163881 eV
energy without entropy = -845.10323653 energy(sigma->0) = -845.09550472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4866089E-02 (-0.3294361E-03)
number of electron 560.0000031 magnetization
augmentation part 41.7072806 magnetization
Broyden mixing:
rms(total) = 0.12823E+00 rms(broyden)= 0.12823E+00
rms(prec ) = 0.13430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
4.9744 2.9583 2.9583 1.6482 2.7771 2.5170 1.1321 1.1321 1.1127 1.1127
1.1010 1.1010 0.7866 0.7866 0.8633 0.8633 0.7143 0.7143 0.6604 0.6604
0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78093.24532450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62460427
PAW double counting = 82122.35636465 -81725.90225649
entropy T*S EENTRO = 0.01159912
eigenvalues EBANDS = -5214.58677108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08677272 eV
energy without entropy = -845.09837184 energy(sigma->0) = -845.09063909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.1951331E-01 (-0.1899324E-02)
number of electron 560.0000030 magnetization
augmentation part 41.7043320 magnetization
Broyden mixing:
rms(total) = 0.90233E-01 rms(broyden)= 0.90229E-01
rms(prec ) = 0.94214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
5.2094 3.2890 3.2890 1.6462 2.8095 2.4816 1.1499 1.1499 1.0387 1.0387
1.1651 1.1651 0.7545 0.7545 0.8939 0.8580 0.8580 0.6966 0.6966 0.6838
0.4933 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78098.56343575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64387306
PAW double counting = 82108.19339927 -81711.72288618
entropy T*S EENTRO = 0.01212474
eigenvalues EBANDS = -5209.28534586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06725941 eV
energy without entropy = -845.07938415 energy(sigma->0) = -845.07130099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7612984E-02 (-0.2735257E-02)
number of electron 560.0000030 magnetization
augmentation part 41.6995881 magnetization
Broyden mixing:
rms(total) = 0.56117E-01 rms(broyden)= 0.56099E-01
rms(prec ) = 0.58702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
5.2706 3.3431 3.3431 1.6458 2.8192 2.4758 1.1739 1.1739 1.1759 1.1759
1.0508 1.0508 0.9273 0.8450 0.8450 0.7300 0.7300 0.7445 0.7445 0.6949
0.2160 0.4187 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78100.56153782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66223192
PAW double counting = 82092.18368666 -81695.69937248
entropy T*S EENTRO = 0.01591460
eigenvalues EBANDS = -5207.31558062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05964643 eV
energy without entropy = -845.07556102 energy(sigma->0) = -845.06495129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2264979E-02 (-0.5830999E-03)
number of electron 560.0000030 magnetization
augmentation part 41.7006749 magnetization
Broyden mixing:
rms(total) = 0.54387E-01 rms(broyden)= 0.54358E-01
rms(prec ) = 0.57735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
5.3760 3.3769 3.3769 1.6458 2.8247 2.4727 1.1687 1.1687 1.2220 1.0778
1.0778 1.1072 0.9478 0.8622 0.8622 0.7300 0.7300 0.7061 0.7061 0.6702
0.2160 0.4924 0.4084 0.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78102.31991638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66628979
PAW double counting = 82085.50397633 -81689.01814052
entropy T*S EENTRO = 0.02159441
eigenvalues EBANDS = -5205.56619639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05738145 eV
energy without entropy = -845.07897586 energy(sigma->0) = -845.06457959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.1979811E-02 (-0.1199672E-03)
number of electron 560.0000031 magnetization
augmentation part 41.7003995 magnetization
Broyden mixing:
rms(total) = 0.60747E-01 rms(broyden)= 0.60719E-01
rms(prec ) = 0.65245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
5.4471 3.4161 3.4161 2.8212 2.4806 1.6458 1.1597 1.1597 1.2122 1.0882
1.0882 1.0786 0.9576 0.8863 0.8863 0.7443 0.7443 0.7128 0.7128 0.6575
0.5592 0.2160 0.4957 0.4957 0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78104.08307046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66729885
PAW double counting = 82081.39925412 -81684.91463602
entropy T*S EENTRO = 0.02595563
eigenvalues EBANDS = -5203.80521507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05540164 eV
energy without entropy = -845.08135727 energy(sigma->0) = -845.06405351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.2262221E-02 (-0.3385276E-04)
number of electron 560.0000031 magnetization
augmentation part 41.7008470 magnetization
Broyden mixing:
rms(total) = 0.63327E-01 rms(broyden)= 0.63320E-01
rms(prec ) = 0.68126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
5.4220 3.4537 3.4537 2.8205 2.4783 1.6458 1.1558 1.1558 1.0817 1.0817
1.1929 1.0851 0.9641 0.8726 0.8726 0.7406 0.7406 0.7247 0.7247 0.5589
0.5589 0.2160 0.6507 0.5490 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78105.73902278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66648875
PAW double counting = 82080.36630162 -81683.88173807
entropy T*S EENTRO = 0.02838636
eigenvalues EBANDS = -5202.14856660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05313942 eV
energy without entropy = -845.08152578 energy(sigma->0) = -845.06260154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6187202E-03 (-0.6268109E-04)
number of electron 560.0000031 magnetization
augmentation part 41.7008374 magnetization
Broyden mixing:
rms(total) = 0.59839E-01 rms(broyden)= 0.59839E-01
rms(prec ) = 0.64456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
5.4261 3.4490 3.4490 2.8205 2.4780 1.6458 1.1607 1.1607 1.0806 1.0806
1.1814 1.0936 0.9566 0.8750 0.8750 0.7446 0.7446 0.7228 0.7228 0.5430
0.5430 0.6506 0.5579 0.2160 0.0427 0.3369 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78106.02343632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66665092
PAW double counting = 82079.89622986 -81683.41154625
entropy T*S EENTRO = 0.02868998
eigenvalues EBANDS = -5201.86412019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05252070 eV
energy without entropy = -845.08121067 energy(sigma->0) = -845.06208402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.1210633E-04 (-0.1552292E-05)
number of electron 560.0000031 magnetization
augmentation part 41.7008042 magnetization
Broyden mixing:
rms(total) = 0.59753E-01 rms(broyden)= 0.59753E-01
rms(prec ) = 0.64382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
5.4678 3.4204 3.4204 2.8292 2.4761 1.6459 1.1552 1.1552 1.2326 1.0775
1.0775 1.0391 1.0071 0.8730 0.8730 0.7425 0.7425 0.7136 0.7136 0.6193
0.5921 0.5155 0.5155 0.2160 0.3741 0.3741 0.1638 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78106.00472280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66663845
PAW double counting = 82079.99951677 -81683.51484494
entropy T*S EENTRO = 0.02867316
eigenvalues EBANDS = -5201.88280475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05253280 eV
energy without entropy = -845.08120597 energy(sigma->0) = -845.06209052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.1003021E-02 (-0.3489776E-05)
number of electron 560.0000031 magnetization
augmentation part 41.7008210 magnetization
Broyden mixing:
rms(total) = 0.61488E-01 rms(broyden)= 0.61488E-01
rms(prec ) = 0.66312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
5.5388 3.4700 3.4700 2.8403 2.4740 1.6459 1.1400 1.1400 1.2770 1.0679
1.0679 0.7320 0.7320 1.0314 0.9935 0.8829 0.8829 0.7097 0.7097 0.7406
0.7406 0.6562 0.2160 0.5537 0.4487 0.4487 0.3329 0.3329 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78105.56927290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66511642
PAW double counting = 82080.77252480 -81684.28787679
entropy T*S EENTRO = 0.02811168
eigenvalues EBANDS = -5202.31715034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05353582 eV
energy without entropy = -845.08164751 energy(sigma->0) = -845.06290638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.7254685E-03 (-0.1001708E-04)
number of electron 560.0000031 magnetization
augmentation part 41.7011750 magnetization
Broyden mixing:
rms(total) = 0.61939E-01 rms(broyden)= 0.61938E-01
rms(prec ) = 0.66494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
5.5801 3.5760 3.5760 2.8494 1.6462 2.4743 1.1315 1.1315 1.1613 1.1613
1.2335 1.0781 1.0781 1.0894 0.2160 0.9454 0.8881 0.8881 0.7561 0.7561
0.6603 0.6603 0.6528 0.5920 0.5920 0.3377 0.3377 0.4644 0.4644 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78106.52360574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66238381
PAW double counting = 82081.46297024 -81684.97672405
entropy T*S EENTRO = 0.02879248
eigenvalues EBANDS = -5201.36163840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05281036 eV
energy without entropy = -845.08160284 energy(sigma->0) = -845.06240785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2982686E-03 (-0.1896122E-04)
number of electron 560.0000031 magnetization
augmentation part 41.7019827 magnetization
Broyden mixing:
rms(total) = 0.64268E-01 rms(broyden)= 0.64267E-01
rms(prec ) = 0.68594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
5.6003 3.4719 3.4719 2.8499 2.4718 1.6459 1.0866 1.0866 0.9030 1.1617
1.1617 1.3060 1.0633 1.0633 1.0010 1.0010 0.9011 0.9011 0.7806 0.7806
0.6520 0.6520 0.6228 0.6228 0.5957 0.5957 0.2160 0.4680 0.3255 0.3255
0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78107.21230769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65805157
PAW double counting = 82085.93455828 -81689.44667959
entropy T*S EENTRO = 0.02899488
eigenvalues EBANDS = -5200.67073738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05310862 eV
energy without entropy = -845.08210350 energy(sigma->0) = -845.06277358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) : 0.8276076E-04 (-0.3199216E-05)
number of electron 560.0000031 magnetization
augmentation part 41.7020215 magnetization
Broyden mixing:
rms(total) = 0.63269E-01 rms(broyden)= 0.63269E-01
rms(prec ) = 0.67661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
5.6302 3.5352 3.5352 2.8477 2.4652 1.6462 1.0316 1.0316 1.3291 1.1350
1.1350 1.0665 1.0665 0.6246 0.6246 0.9756 0.9756 0.9308 0.9308 0.2160
0.7629 0.7629 0.6454 0.6454 0.6310 0.6310 0.5814 0.5814 0.4783 0.3212
0.3212 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78106.99937498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65804125
PAW double counting = 82084.15290751 -81687.66466369
entropy T*S EENTRO = 0.02892759
eigenvalues EBANDS = -5200.88387485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05302586 eV
energy without entropy = -845.08195345 energy(sigma->0) = -845.06266839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1049927E-02 (-0.4063419E-04)
number of electron 560.0000031 magnetization
augmentation part 41.7026677 magnetization
Broyden mixing:
rms(total) = 0.69143E-01 rms(broyden)= 0.69142E-01
rms(prec ) = 0.73480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
5.6330 3.7563 3.7563 2.8487 1.6464 2.4652 1.6529 1.6529 1.2014 1.2014
1.1716 1.1716 1.3169 1.0001 1.0001 0.2160 0.9975 0.9975 0.8953 0.8953
0.8139 0.8139 0.6539 0.6539 0.3248 0.3248 0.5810 0.5810 0.6299 0.5838
0.4896 0.4043 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78107.77593956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65471827
PAW double counting = 82087.78831791 -81691.30143431
entropy T*S EENTRO = 0.02911326
eigenvalues EBANDS = -5200.10386266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05407579 eV
energy without entropy = -845.08318905 energy(sigma->0) = -845.06378021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1357376E-02 (-0.1043468E-03)
number of electron 560.0000030 magnetization
augmentation part 41.7032283 magnetization
Broyden mixing:
rms(total) = 0.73717E-01 rms(broyden)= 0.73709E-01
rms(prec ) = 0.77171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
5.7531 4.2268 4.2268 2.8587 1.6464 2.4640 1.7917 1.7917 1.3953 1.3953
1.2607 1.2607 1.3944 1.0174 1.0174 0.2160 0.9983 0.9983 0.8920 0.8920
0.6742 0.6742 0.7555 0.7555 0.7285 0.7285 0.7018 0.3251 0.3251 0.5083
0.5083 0.4722 0.4722 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78109.76649711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65223430
PAW double counting = 82098.35886927 -81701.87666974
entropy T*S EENTRO = 0.02999455
eigenvalues EBANDS = -5198.10837576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05543317 eV
energy without entropy = -845.08542772 energy(sigma->0) = -845.06543135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4686
total energy-change (2. order) :-0.1100277E-02 (-0.1621314E-03)
number of electron 560.0000029 magnetization
augmentation part 41.7017746 magnetization
Broyden mixing:
rms(total) = 0.60746E-01 rms(broyden)= 0.60387E-01
rms(prec ) = 0.66253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
5.7635 4.1515 4.1515 2.8614 1.6464 2.4643 1.7823 1.7823 1.3796 1.3796
1.2542 1.2542 1.4074 1.0062 1.0062 0.2160 0.9987 0.9987 0.8955 0.8955
0.6747 0.6747 0.7806 0.7806 0.6765 0.6765 0.7035 0.3251 0.3251 0.4806
0.4806 0.4695 0.4695 0.2158 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78112.60542214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65918428
PAW double counting = 82106.82718881 -81710.34057556
entropy T*S EENTRO = 0.03462686
eigenvalues EBANDS = -5195.28654700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05653344 eV
energy without entropy = -845.09116031 energy(sigma->0) = -845.06807573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.3955734E-02 (-0.2307865E-03)
number of electron 560.0000029 magnetization
augmentation part 41.7009763 magnetization
Broyden mixing:
rms(total) = 0.46786E-01 rms(broyden)= 0.46783E-01
rms(prec ) = 0.50308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
5.9209 4.0376 4.0376 2.8887 2.4710 1.6464 1.7670 1.7670 1.3362 1.3362
1.2657 1.2657 1.4049 1.0030 1.0030 0.2160 0.9906 0.9906 0.6224 0.6224
0.8996 0.8996 0.8233 0.8233 0.6580 0.6580 0.6890 0.6537 0.6537 0.3250
0.3250 0.4778 0.4778 0.4765 0.4765 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78110.96192524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66133257
PAW double counting = 82099.04468730 -81702.55572465
entropy T*S EENTRO = 0.03297733
eigenvalues EBANDS = -5196.92893633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05257771 eV
energy without entropy = -845.08555504 energy(sigma->0) = -845.06357015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.1160857E-02 (-0.4562916E-04)
number of electron 560.0000030 magnetization
augmentation part 41.7008571 magnetization
Broyden mixing:
rms(total) = 0.45156E-01 rms(broyden)= 0.45070E-01
rms(prec ) = 0.46864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
6.3171 4.3404 4.3404 2.9272 1.6464 2.4813 1.7802 1.7802 1.9650 1.2501
1.2501 1.1351 1.1351 1.2265 1.2265 1.0442 1.0442 0.8643 0.8643 0.2160
0.8413 0.8413 0.6923 0.6923 0.7070 0.7070 0.6732 0.6732 0.6453 0.6453
0.5758 0.5758 0.3250 0.3250 0.4911 0.4811 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78109.15167099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66006252
PAW double counting = 82095.34226905 -81698.84962744
entropy T*S EENTRO = 0.03134397
eigenvalues EBANDS = -5198.73880527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05141685 eV
energy without entropy = -845.08276082 energy(sigma->0) = -845.06186484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3726701E-03 (-0.1697470E-03)
number of electron 560.0000030 magnetization
augmentation part 41.6999380 magnetization
Broyden mixing:
rms(total) = 0.43559E-01 rms(broyden)= 0.43488E-01
rms(prec ) = 0.46277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
6.3989 4.3908 4.3908 2.9101 1.6464 2.4877 1.7815 1.7815 1.9636 1.3076
1.3076 1.1817 1.1817 1.2219 1.2219 1.0449 1.0449 0.8478 0.8478 0.2160
0.8548 0.8548 0.6657 0.6657 0.3250 0.3250 0.7436 0.7436 0.6357 0.6357
0.6676 0.6676 0.5489 0.5489 0.4892 0.4358 0.4358 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78106.58874924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66461343
PAW double counting = 82094.46750339 -81697.96382658
entropy T*S EENTRO = 0.03098512
eigenvalues EBANDS = -5201.31658162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05104418 eV
energy without entropy = -845.08202931 energy(sigma->0) = -845.06137256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.1720459E-02 (-0.5706986E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6995349 magnetization
Broyden mixing:
rms(total) = 0.53275E-01 rms(broyden)= 0.53244E-01
rms(prec ) = 0.57854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
6.6049 4.4498 4.4498 2.9145 1.6464 2.5048 1.7512 1.7512 1.7639 1.2315
1.2315 1.2164 1.2164 1.3189 1.3189 0.8176 0.8176 1.0331 1.0331 0.2160
0.8350 0.8350 0.8799 0.8799 0.3250 0.3250 0.6092 0.6092 0.6824 0.6824
0.6082 0.6082 0.6187 0.6187 0.5761 0.5761 0.4883 0.4883 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78105.07757446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66493858
PAW double counting = 82099.08070720 -81702.57510620
entropy T*S EENTRO = 0.02997061
eigenvalues EBANDS = -5202.83071168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05276464 eV
energy without entropy = -845.08273525 energy(sigma->0) = -845.06275484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.8721426E-03 (-0.8947700E-04)
number of electron 560.0000031 magnetization
augmentation part 41.7000029 magnetization
Broyden mixing:
rms(total) = 0.61372E-01 rms(broyden)= 0.61370E-01
rms(prec ) = 0.66117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
6.6762 4.5025 4.5025 2.9312 1.6464 2.4972 1.7457 1.7457 1.7787 1.2988
1.2988 1.3213 1.3213 1.1893 1.1893 0.8916 0.8916 1.0347 1.0347 0.2160
0.8449 0.8449 0.8776 0.8776 0.3250 0.3250 0.6144 0.6144 0.6475 0.6475
0.6739 0.6739 0.6016 0.6016 0.5639 0.5639 0.5607 0.4574 0.2644 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78105.20714490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66530837
PAW double counting = 82109.02169284 -81712.51844257
entropy T*S EENTRO = 0.02975702
eigenvalues EBANDS = -5202.69981884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05363678 eV
energy without entropy = -845.08339380 energy(sigma->0) = -845.06355579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.6916437E-03 (-0.5282754E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6994907 magnetization
Broyden mixing:
rms(total) = 0.60331E-01 rms(broyden)= 0.60331E-01
rms(prec ) = 0.64965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
6.6578 4.5185 4.5185 2.9252 1.6464 2.4964 1.7292 1.7292 1.8229 1.3810
1.3810 1.3057 1.3057 1.1934 1.1934 0.9374 0.9374 1.0425 1.0425 0.2160
0.8545 0.8545 0.8618 0.8618 0.3250 0.3250 0.6392 0.6392 0.6465 0.6465
0.6834 0.6834 0.6240 0.6240 0.5658 0.5658 0.4859 0.4859 0.4648 0.4648
0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78105.30168345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66754395
PAW double counting = 82110.28145612 -81713.77759801
entropy T*S EENTRO = 0.03020674
eigenvalues EBANDS = -5202.60788180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05294514 eV
energy without entropy = -845.08315187 energy(sigma->0) = -845.06301405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.1183027E-03 (-0.1719603E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6995023 magnetization
Broyden mixing:
rms(total) = 0.60061E-01 rms(broyden)= 0.60061E-01
rms(prec ) = 0.64641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
6.6666 4.5130 4.5130 2.9305 1.6464 2.4898 1.7268 1.7268 1.7650 1.3581
1.3581 1.3321 1.3321 1.1987 1.1987 0.9275 0.9275 1.0435 1.0435 0.8454
0.8454 0.2160 0.8635 0.8635 0.6431 0.6431 0.3250 0.3250 0.6460 0.6460
0.6730 0.6730 0.6108 0.6108 0.5630 0.5630 0.5172 0.4697 0.2236 0.2644
0.3900 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78105.37551727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66761356
PAW double counting = 82111.13600646 -81714.63174238
entropy T*S EENTRO = 0.03034720
eigenvalues EBANDS = -5202.53454571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05282684 eV
energy without entropy = -845.08317403 energy(sigma->0) = -845.06294257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) : 0.6927083E-04 (-0.4721972E-06)
number of electron 560.0000031 magnetization
augmentation part 41.6994863 magnetization
Broyden mixing:
rms(total) = 0.59635E-01 rms(broyden)= 0.59635E-01
rms(prec ) = 0.64199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
6.6625 4.5191 4.5191 2.9276 2.4908 1.6464 1.7264 1.7264 1.7531 1.3662
1.3662 1.3337 1.3337 1.2001 1.2001 0.9341 0.9341 1.0436 1.0436 0.8447
0.8447 0.2160 0.8629 0.8629 0.6351 0.6351 0.3250 0.3250 0.2695 0.2695
0.6465 0.6465 0.6761 0.6761 0.6104 0.6104 0.5659 0.5659 0.5031 0.4787
0.4391 0.4391 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78105.38300596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66761343
PAW double counting = 82110.86033854 -81714.35576860
entropy T*S EENTRO = 0.03037644
eigenvalues EBANDS = -5202.52732273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05275757 eV
energy without entropy = -845.08313401 energy(sigma->0) = -845.06288305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6982013E-04 (-0.4671797E-06)
number of electron 560.0000031 magnetization
augmentation part 41.6994858 magnetization
Broyden mixing:
rms(total) = 0.59264E-01 rms(broyden)= 0.59264E-01
rms(prec ) = 0.63827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
6.6071 4.7280 4.7280 2.8941 1.6464 2.5094 1.7109 1.7109 1.8110 1.8110
1.7549 1.0831 1.0831 1.2037 1.2037 1.2539 1.2539 0.7855 0.7855 1.0516
1.0516 0.2160 0.8415 0.8415 0.3250 0.3250 0.8709 0.8709 0.6096 0.6096
0.7166 0.7166 0.6509 0.6509 0.5998 0.5998 0.6242 0.6242 0.5432 0.5432
0.5769 0.4746 0.4746 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78105.32892820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66799267
PAW double counting = 82111.51298605 -81715.00853322
entropy T*S EENTRO = 0.03043642
eigenvalues EBANDS = -5202.58165278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05268775 eV
energy without entropy = -845.08312417 energy(sigma->0) = -845.06283322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) : 0.4086731E-05 (-0.2497320E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6994858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.93784032
-Hartree energ DENC = -78105.04077107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66973839
PAW double counting = 82113.90827475 -81717.40379340
entropy T*S EENTRO = 0.03048853
eigenvalues EBANDS = -5202.87163216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05268366 eV
energy without entropy = -845.08317219 energy(sigma->0) = -845.06284650
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.1493 2 -90.2013 3 -89.9888 4 -89.9670 5 -89.8719
6 -90.1793 7 -90.1642 8 -90.0471 9 -90.1498 10 -89.9420
11 -89.9432 12 -90.2469 13 -90.1680 14 -90.0900 15 -90.3015
16 -90.1812 17 -90.9774 18 -89.9836 19 -90.1906 20 -90.1490
21 -90.2315 22 -90.0978 23 -90.0803 24 -90.3816 25 -89.9655
26 -90.3887 27 -90.1452 28 -91.0304 29 -90.6058 30 -90.3796
31 -90.7552 32 -75.4756 33 -76.1390 34 -76.0846 35 -75.7417
36 -76.4972 37 -75.9462 38 -76.0807 39 -75.6706 40 -76.0488
41 -76.0408 42 -76.0549 43 -75.4848 44 -76.0717 45 -76.0884
46 -76.0792 47 -76.4839 48 -75.5049 49 -75.8407 50 -76.0403
51 -75.9174 52 -76.4781 53 -76.0676 54 -76.0942 55 -75.9766
56 -76.0384 57 -76.1348 58 -76.0365 59 -76.1632 60 -76.0092
61 -75.9725 62 -76.3030 63 -75.5110 64 -76.3310 65 -76.0694
66 -76.6885 67 -76.5485 68 -76.2636 69 -76.0485 70 -76.3900
71 -76.0565 72 -76.1700 73 -76.0409 74 -76.3300 75 -76.1494
76 -76.4976 77 -76.1730 78 -76.0644 79 -75.5382 80 -75.9470
81 -76.0305 82 -76.3095 83 -76.5435 84 -76.0842 85 -76.0902
86 -76.7182 87 -76.0352 88 -76.3519 89 -76.0249 90 -76.2691
91 -76.0644 92 -75.8868 93 -76.0813 94 -76.1968 95 -76.1090
96 -76.2011 97 -76.0824 98 -76.1698 99 -75.8366 100 -75.5697
101 -75.9621 102 -38.9691 103 -40.7267 104 -39.0103 105 -40.6994
106 -38.9862 107 -40.7687 108 -39.0206 109 -40.7662 110 -40.1753
111 -40.0753 112 -40.4180 113 -40.0338 114 -39.9162 115 -39.9452
116 -40.2420 117 -39.5158
E-fermi : -2.0082 XC(G=0): -6.1497 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1728 2.00000
2 -21.7351 2.00000
3 -21.5914 2.00000
4 -21.5449 2.00000
5 -21.4966 2.00000
6 -21.4141 2.00000
7 -21.3917 2.00000
8 -21.3696 2.00000
9 -21.3531 2.00000
10 -21.3474 2.00000
11 -21.3420 2.00000
12 -21.2689 2.00000
13 -21.2018 2.00000
14 -21.1438 2.00000
15 -21.0618 2.00000
16 -20.9498 2.00000
17 -20.8982 2.00000
18 -20.8736 2.00000
19 -20.8601 2.00000
20 -20.8498 2.00000
21 -20.8355 2.00000
22 -20.7974 2.00000
23 -20.7847 2.00000
24 -20.6956 2.00000
25 -20.5522 2.00000
26 -20.4745 2.00000
27 -20.4294 2.00000
28 -20.3874 2.00000
29 -20.3681 2.00000
30 -20.3520 2.00000
31 -20.3446 2.00000
32 -20.3343 2.00000
33 -20.2999 2.00000
34 -20.1945 2.00000
35 -20.1551 2.00000
36 -20.1207 2.00000
37 -20.0966 2.00000
38 -20.0677 2.00000
39 -20.0489 2.00000
40 -20.0191 2.00000
41 -19.9594 2.00000
42 -19.9357 2.00000
43 -19.9025 2.00000
44 -19.8656 2.00000
45 -19.8539 2.00000
46 -19.8298 2.00000
47 -19.8226 2.00000
48 -19.7947 2.00000
49 -19.7814 2.00000
50 -19.7673 2.00000
51 -19.7593 2.00000
52 -19.7579 2.00000
53 -19.7483 2.00000
54 -19.7447 2.00000
55 -19.7236 2.00000
56 -19.7159 2.00000
57 -19.7026 2.00000
58 -19.6877 2.00000
59 -19.6834 2.00000
60 -19.6761 2.00000
61 -19.6723 2.00000
62 -19.6595 2.00000
63 -19.6484 2.00000
64 -19.6308 2.00000
65 -19.6117 2.00000
66 -19.5814 2.00000
67 -19.5661 2.00000
68 -19.4634 2.00000
69 -19.3084 2.00000
70 -19.2094 2.00000
71 -11.5765 2.00000
72 -11.1599 2.00000
73 -10.9878 2.00000
74 -10.9697 2.00000
75 -10.8327 2.00000
76 -10.7618 2.00000
77 -10.7480 2.00000
78 -10.6984 2.00000
79 -10.6698 2.00000
80 -10.6519 2.00000
81 -10.3519 2.00000
82 -10.2895 2.00000
83 -10.0149 2.00000
84 -9.9919 2.00000
85 -9.8508 2.00000
86 -9.8124 2.00000
87 -9.7696 2.00000
88 -9.7584 2.00000
89 -9.7160 2.00000
90 -9.6220 2.00000
91 -9.5914 2.00000
92 -9.4483 2.00000
93 -9.2875 2.00000
94 -8.9619 2.00000
95 -8.9470 2.00000
96 -8.8741 2.00000
97 -8.8424 2.00000
98 -8.7751 2.00000
99 -8.7282 2.00000
100 -8.6411 2.00000
101 -8.6207 2.00000
102 -8.5718 2.00000
103 -8.5203 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57611.52006 57503.05445-69006.82522 -35.78942 359.89290 -86.42268
Hartree 67693.70198 67329.62630-56888.32004 16.58214 391.45858 -51.58093
E(xc) -2610.53308 -2609.10116 -2609.98217 0.70129 -0.14514 -0.22274
Local ************************118002.82149 37.51769 -767.80922 110.28315
n-local -802.86529 -796.48049 -783.41014 -10.35343 -3.75298 0.01981
augment 336.43644 332.27367 329.70401 0.14112 1.41072 1.78073
Kinetic 10540.30478 10475.38852 10429.25832 1.03307 21.27592 24.73996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1990655 -25.9375125 -43.1565630 9.8324535 2.3307743 -1.4026899
in kB -14.5482080 -18.6812764 -31.0831535 7.0817424 1.6787207 -1.0102757
external PRESSURE = -21.4375460 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.113E+03 -.782E+02 0.547E+02 0.192E-12 0.128E-12 -.144E-11 0.112E+03 0.782E+02 -.603E+02 0.578E+00 0.231E-01 0.558E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.010226 0.112984 0.188025
3.61639 1.20186 7.19583 -0.068787 -0.050105 0.027068
2.95446 0.85970 14.26482 -0.032820 0.132565 -0.189259
0.95336 3.86737 3.50655 -0.012724 -0.027343 0.077061
0.88511 3.71588 10.83686 0.165405 0.495646 -0.249437
3.39957 3.60760 5.35624 -0.010204 0.009866 0.014394
3.35485 3.39900 12.58799 -0.314047 -0.367349 -0.195584
1.23036 6.14443 8.94875 -0.121770 -0.239844 0.324575
3.67381 6.07690 7.18436 -0.026774 0.000522 0.135742
3.21370 5.77664 14.48075 -0.042325 -0.114653 -0.300904
1.08088 8.72505 3.43409 -0.006278 0.001382 0.061946
0.83505 8.52989 10.86021 0.333153 -0.139837 0.008908
3.47900 8.48857 5.35309 -0.011490 -0.033541 0.019409
3.34654 8.17291 12.62900 0.032297 0.037817 0.107419
6.06295 1.68164 9.06016 0.022781 -0.036304 -0.117362
8.44711 0.95776 7.22042 0.084525 -0.015466 -0.011940
7.91677 1.18899 14.45385 0.004024 0.073754 0.007308
5.78885 3.58967 3.47989 0.043734 -0.030958 0.092458
5.82152 4.13223 10.79981 -0.280164 0.812199 -0.111796
8.22723 3.38064 5.37634 0.027341 0.041691 0.012278
8.14736 3.44160 12.55703 -0.081674 0.000411 0.000752
6.13485 6.60862 9.02305 -0.059230 -0.067880 0.192960
8.50944 5.88563 7.14719 0.075069 0.035761 0.112546
7.92712 6.39077 15.26337 0.301033 0.068544 -0.031199
5.86005 8.46696 3.45793 0.044519 0.007370 0.110028
5.72428 9.00627 10.85230 0.363066 -0.648867 0.666063
8.32562 8.27961 5.30484 0.007517 0.005271 -0.013032
8.17517 8.33775 12.76571 -0.020987 -0.019851 0.077264
9.40341 3.77686 15.24516 -0.106382 -0.033518 0.044112
5.27830 2.15275 15.25072 -0.049772 -0.024006 -0.174741
5.54508 5.02671 16.55151 -0.001143 0.066336 0.155281
0.67119 0.16173 2.42132 -0.007366 -0.009438 -0.019483
0.76780 0.29346 10.27278 -0.119022 0.002968 -0.098830
2.91128 2.35946 6.28834 0.005041 0.032206 -0.013627
2.94601 1.82871 12.93847 0.051884 -0.005326 0.221451
1.47831 2.63152 2.52086 0.013201 0.026842 -0.029056
1.49556 2.70844 9.72226 -0.040947 -0.185110 -0.134563
4.04844 4.78404 6.27610 0.020288 -0.095637 -0.054397
3.48750 4.27640 13.95849 0.005808 -0.248773 -0.132586
4.50654 3.02370 4.31286 0.051171 -0.018933 -0.039010
4.34341 3.66693 11.26079 -0.421484 -0.609925 1.313082
2.14386 4.25717 4.55451 -0.061087 0.023450 -0.030072
1.91072 3.96180 12.04071 0.012313 0.024883 -0.131680
2.57870 0.69806 8.34730 0.047126 -0.004578 -0.067738
1.46754 0.69991 14.92804 0.099367 -0.024406 -0.048037
0.11021 1.42344 7.87481 -0.062702 0.016214 -0.073503
8.73192 2.24965 15.42383 -0.012335 0.042480 0.005524
0.46855 5.08377 2.57039 -0.003841 0.000661 -0.015425
0.66453 5.14960 10.10374 -0.247824 0.178826 -0.497786
2.97805 7.24526 6.28421 -0.014120 0.072342 -0.053966
3.68876 6.70387 13.21764 0.163669 0.150434 -0.067840
1.58928 7.44464 2.49881 0.011518 -0.018121 -0.025335
1.37728 7.59736 9.65529 -0.031483 0.107481 0.000555
4.08337 9.68223 6.28579 0.019076 -0.052975 -0.026159
3.65129 9.19652 13.85338 -0.028058 0.047421 0.042579
4.61780 7.90053 4.34818 0.036410 0.004128 -0.022362
4.25961 8.49336 11.33067 0.242994 0.004513 -0.208907
2.24916 9.12422 4.50229 -0.043102 0.024821 -0.021671
1.79907 8.42484 12.17324 0.001041 -0.090930 -0.037799
2.67365 5.63953 8.39714 0.077460 0.029084 -0.112500
0.25361 6.27231 7.66067 -0.035411 0.061682 -0.116492
8.99227 5.25415 15.90690 0.021168 -0.171876 0.004507
5.41072 9.63904 2.44869 0.005660 -0.008787 -0.031273
5.58200 0.79556 10.34351 0.088870 -0.048803 0.202215
7.93904 1.91280 6.00913 -0.030155 0.048466 -0.007361
7.64010 1.95396 13.02539 -0.019722 -0.010852 0.039463
6.31234 2.32119 2.53686 -0.014320 0.012040 -0.027509
6.39338 3.17739 9.61049 0.080117 -0.076579 0.146323
8.53974 4.34863 6.64330 -0.016757 -0.108415 -0.083091
8.96638 4.17944 13.72703 0.045865 0.037053 0.006542
9.47558 3.22251 4.35528 0.076343 -0.023542 -0.048317
9.19630 3.19497 11.41241 1.163117 -0.315679 -1.838188
6.95325 3.96298 4.55802 -0.069420 0.016494 -0.036332
6.85662 4.25098 12.05367 0.003221 -0.004640 -0.030449
7.36775 0.96360 8.43014 -0.070135 0.021109 0.032757
6.48948 0.98429 15.26093 0.110668 0.183808 0.110254
4.92637 1.82554 7.91693 0.048752 0.007791 0.038417
3.84333 1.44716 15.51810 -0.229941 -0.069946 0.023039
5.37401 4.77851 2.47698 -0.009509 0.012802 -0.056019
5.70209 5.65574 10.26315 -0.178478 0.089162 -0.377137
8.02405 6.79255 5.89061 -0.035179 0.061349 -0.040893
8.12770 6.99458 13.72871 -0.003099 0.100614 -0.149850
6.35244 7.18407 2.51896 0.012142 0.002130 -0.031319
6.29235 8.10836 9.62738 -0.003686 0.099249 -0.090424
8.64195 9.21814 6.59683 0.005301 -0.049294 -0.030056
8.63602 9.53552 13.90699 -0.144161 0.056272 0.079224
9.57290 8.14634 4.28435 0.086240 -0.022204 -0.034048
9.10077 8.08767 11.38626 -0.753631 0.324680 1.735023
7.05564 8.87635 4.48975 -0.085134 0.043083 -0.054490
6.73361 8.84034 12.16525 -0.006675 -0.022986 -0.027377
7.53745 6.07474 8.42896 -0.005074 -0.012127 -0.051288
6.48290 5.67406 15.34939 -0.051565 0.051776 -0.129975
5.04257 6.65376 7.83014 -0.018568 0.017892 -0.088469
4.09636 5.81242 15.87752 0.069212 -0.015643 0.125772
5.39083 3.41616 16.24637 -0.171903 -0.289512 -0.041666
5.27670 2.62036 13.66830 -0.005561 0.160995 -0.132925
8.07899 7.58782 16.36755 0.100531 0.141256 0.200902
1.18180 3.56521 15.76725 -0.002878 0.056436 0.012739
1.68330 6.29364 14.71184 0.124837 0.064874 0.319871
6.54559 4.85176 17.90875 -0.304989 0.272127 0.175653
4.31201 6.03593 18.10083 0.848400 -1.872973 0.997736
0.97890 1.10553 2.51757 0.001768 -0.020466 -0.003539
1.91994 2.91559 1.70414 0.006310 -0.015020 0.010995
0.90863 5.97807 2.57133 0.006777 0.002506 0.002537
2.02044 7.69333 1.66475 -0.002119 -0.009946 0.027539
5.74587 0.83143 2.53578 0.004472 -0.014766 -0.018018
6.68857 2.58671 1.68167 0.003429 -0.010688 0.014518
5.74850 5.70069 2.54215 0.014374 0.013174 0.002744
6.74205 7.43679 1.66582 0.009242 -0.015960 0.023445
5.98884 2.21890 13.12288 -0.027815 -0.030734 0.049855
0.78739 0.14088 14.50102 0.039144 0.042110 0.017936
7.49004 8.35378 16.28058 -0.026266 0.084016 -0.004939
1.44831 2.62249 15.80346 -0.016474 0.004411 -0.026637
1.15180 5.98177 15.46742 0.082702 -0.006968 0.057443
7.47466 5.14539 17.93399 -0.055393 0.136835 -0.352107
4.87334 6.01108 18.91405 -0.450130 0.762135 -1.055234
3.96372 6.29832 17.15890 -0.247624 0.782880 -0.103231
-----------------------------------------------------------------------------------
total drift: 0.053989 0.015353 0.028847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.0526836588 eV
energy without entropy= -845.0831721853 energy(sigma->0) = -845.06284650
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.114
2 0.619 0.978 0.513 2.110
3 0.629 0.980 0.497 2.106
4 0.627 0.982 0.503 2.113
5 0.623 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.604 0.921 0.467 1.992
8 0.620 0.983 0.518 2.120
9 0.619 0.978 0.513 2.110
10 0.625 0.975 0.498 2.098
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.974 0.508 2.101
14 0.624 0.988 0.518 2.129
15 0.619 0.983 0.518 2.120
16 0.618 0.983 0.522 2.123
17 0.619 0.945 0.469 2.033
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.133
23 0.620 0.988 0.524 2.133
24 0.621 0.950 0.474 2.045
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.980 0.518 2.116
28 0.600 0.892 0.433 1.925
29 0.623 0.954 0.471 2.048
30 0.624 0.970 0.491 2.085
31 0.593 0.864 0.416 1.873
32 1.238 2.973 0.009 4.221
33 1.232 3.000 0.005 4.237
34 1.235 2.988 0.006 4.228
35 1.236 2.988 0.006 4.230
36 1.238 2.972 0.010 4.220
37 1.234 3.001 0.006 4.241
38 1.233 2.996 0.005 4.234
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.235 2.978 0.005 4.218
42 1.234 2.992 0.005 4.231
43 1.237 3.016 0.006 4.258
44 1.235 2.992 0.006 4.233
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.005 0.005 4.242
50 1.235 2.988 0.006 4.229
51 1.236 2.991 0.006 4.232
52 1.238 2.972 0.010 4.219
53 1.233 3.004 0.005 4.242
54 1.233 2.993 0.005 4.231
55 1.241 2.992 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.990 0.006 4.231
61 1.233 3.002 0.005 4.241
62 1.240 2.946 0.006 4.192
63 1.239 2.971 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.234 2.998 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.232
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.025 0.006 4.264
73 1.232 2.996 0.005 4.234
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.946 0.006 4.193
77 1.231 3.006 0.005 4.242
78 1.242 2.973 0.007 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.002 0.006 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.234 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.945 0.005 4.184
87 1.229 3.009 0.004 4.243
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.245
92 1.240 2.982 0.006 4.228
93 1.231 3.007 0.005 4.243
94 1.236 2.964 0.005 4.204
95 1.228 2.990 0.005 4.223
96 1.244 2.988 0.010 4.242
97 1.243 2.957 0.011 4.211
98 1.245 2.956 0.011 4.212
99 1.243 2.961 0.010 4.214
100 1.241 2.917 0.009 4.168
101 1.222 2.960 0.007 4.189
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.160
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.139 0.005 0.000 0.145
117 0.120 0.007 0.000 0.126
--------------------------------------------------
tot 108.01 239.21 16.02 363.25
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1131.158
User time (sec): 839.408
System time (sec): 291.750
Elapsed time (sec): 1132.537
Maximum memory used (kb): 958684.
Average memory used (kb): N/A
Minor page faults: 404523
Major page faults: 0
Voluntary context switches: 36951